1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)urea

C16H19N5O3S — CID 22510506

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)urea
SMILESO=C(Nc1ccc2c(c1)OCCO2)Nc1nnc(N2CCCCC2)s1
InChIInChI=1S/C16H19N5O3S/c22-14(17-11-4-5-12-13(10-11)24-9-8-23-12)18-15-19-20-16(25-15)21-6-2-1-3-7-21/h4-5,10H,1-3,6-9H2,(H2,17,18,19,22)
InChIKeyZBVASMXPGJZKII-UHFFFAOYSA-N
MW361.43 g/mol
LogP2.94
Rot. Bonds3

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)urea

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)urea (PubChem CID 22510506) has the molecular formula C16H19N5O3S and a molecular weight of 361.43 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)urea
PubChem CID22510506
Molecular FormulaC16H19N5O3S
Molecular Weight361.43 g/mol
Exact Mass361.12
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)urea
SMILESO=C(Nc1ccc2c(c1)OCCO2)Nc1nnc(N2CCCCC2)s1
InChIInChI=1S/C16H19N5O3S/c22-14(17-11-4-5-12-13(10-11)24-9-8-23-12)18-15-19-20-16(25-15)21-6-2-1-3-7-21/h4-5,10H,1-3,6-9H2,(H2,17,18,19,22)
InChIKeyZBVASMXPGJZKII-UHFFFAOYSA-N
XLogP2.94
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-fluorophenyl)-3-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)urea
CID 20885174
1-(3-chloro-4-methylphenyl)-3-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)urea
CID 22509982
1-(4-chlorophenyl)-3-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)urea
CID 22509963
1-(3-chloro-4-methylphenyl)-3-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)urea
CID 22509953
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-piperidin-1-ylthieno[3,2-d][1,3]thiazole-5-carboxamide
CID 50841142
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)urea
CID 20966659
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dihydro-1-benzofuran-5-yl)urea
CID 110866610
1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-3-(2,5-dimethylphenyl)urea
CID 22509940
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 47944695
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]urea
CID 91967171
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(7-oxo-2-piperidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 50784906
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine-1-carboxamide
CID 115578699

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)urea (CID 22510506) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)urea is O=C(Nc1ccc2c(c1)OCCO2)Nc1nnc(N2CCCCC2)s1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)urea?
The InChIKey is ZBVASMXPGJZKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3S/c22-14(17-11-4-5-12-13(10-11)24-9-8-23-12)18-15-19-20-16(25-15)21-6-2-1-3-7-21/h4-5,10H,1-3,6-9H2,(H2,17,18,19,22).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)urea?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)urea has a molecular weight of 361.43 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 22510506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).